Cr2CuPt5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203145 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cr2CuPt5

MP-ID

mp-3203145

Elements

Sites

Density

16.4530

g/cm³

Volume

115.35

Å³

Cell a

5.4457

Cell b

5.5023

Cell c

5.4457

α Angle

59.66

β Angle

60.69

γ Angle

59.66

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.90	4.4610	9.1	(1,0,0)
22.86	3.8907	5.1	(1,1,0)
23.35	3.8102	16.5	(1,0,1)
32.55	2.7511	7.3	(1,2,1)
32.55	2.7511	7.3	(1,0,-1)
32.90	2.7222	2.1	(1,-1,0)
32.90	2.7222	2.1	(2,1,1)
38.44	2.3416	2.7	(1,1,-1)
39.06	2.3062	1.3	(2,0,1)
40.44	2.2305	33.3	(0,2,0)
40.44	2.2305	100.0	(2,0,0)
46.69	1.9454	44.2	(2,2,0)
47.74	1.9051	20.7	(2,0,2)
52.84	1.7326	4.0	(1,2,-1)
52.84	1.7326	4.0	(3,2,1)
58.97	1.5662	1.5	(1,-2,1)
58.97	1.5662	2.9	(3,0,1)
58.97	1.5662	1.5	(3,2,3)
68.17	1.3756	7.1	(2,4,2)
68.17	1.3756	7.1	(2,0,-2)
69.00	1.3611	13.7	(2,-2,0)
69.00	1.3611	13.7	(4,2,2)
73.15	1.2938	1.6	(3,0,-1)
77.60	1.2304	2.8	(3,4,1)

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Energy Properties

Formation Energy/atom

-0.34847

eV/atom

Energy/atom

-37.65248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6525

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0626

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.4359

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2705

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.625

Related Tasks

Related computation task IDs (1)

aaahagjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203145

Reference Citation

The crystal structure and related material properties of Cr2CuPt5 were obtained from the Materials Project database (MP-ID: mp-3203145, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Cr2CuPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44565723
_cell_length_b   5.50228558
_cell_length_c   5.44565720
_cell_angle_alpha   59.65542609
_cell_angle_beta   60.68917394
_cell_angle_gamma   59.65542575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CuPt5
_chemical_formula_sum   'Cr2 Cu1 Pt5'
_cell_volume   115.35432807
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt3  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt5  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.00000000  1.0

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